2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid

C32H24F2N4O4 — CID 174242186

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 174242186) has the molecular formula C32H24F2N4O4 and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
• PubChem CID: 174242186
• Molecular Formula: C32H24F2N4O4
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.18
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C4CCOC4)c(F)c3)n2)c(F)c1
• InChI: InChI=1S/C32H24F2N4O4/c33-25-12-19(16-35)4-5-23(25)17-42-31-3-1-2-27(37-31)21-7-6-20(26(34)13-21)15-30-36-28-9-8-22(32(39)40)14-29(28)38(30)24-10-11-41-18-24/h1-9,12-14,24H,10-11,15,17-18H2,(H,39,40)
• InChIKey: PVLGOQWBHXCINT-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid (CID 174242186) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C4CCOC4)c(F)c3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?

The InChIKey is PVLGOQWBHXCINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O4/c33-25-12-19(16-35)4-5-23(25)17-42-31-3-1-2-27(37-31)21-7-6-20(26(34)13-21)15-30-36-28-9-8-22(32(39)40)14-29(28)38(30)24-10-11-41-18-24/h1-9,12-14,24H,10-11,15,17-18H2,(H,39,40).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 566.56 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).